REMARK Name = LIG000321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.179 -0.387 -0.413 0.00 0.00 +0.088 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 -5.010 2.317 -0.254 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -4.280 1.590 -1.411 0.00 0.00 +0.012 C ATOM 4 C LIG 1 -3.282 1.010 -0.360 0.00 0.00 -0.026 C ATOM 5 C LIG 1 -1.996 1.823 -0.156 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -1.018 1.546 -1.302 0.00 0.00 +0.085 C ATOM 7 N LIG 1 -0.698 0.120 -1.480 0.00 0.00 -0.302 NA ATOM 8 C LIG 1 -1.932 -0.665 -1.656 0.00 0.00 +0.085 C ATOM 9 C LIG 1 -2.962 -0.477 -0.535 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -4.377 1.287 0.716 0.00 0.00 +0.012 C BRANCH 2 11 ATOM 11 C LIG 1 -6.529 2.442 -0.339 0.00 0.00 +0.105 C BRANCH 11 12 ATOM 12 N LIG 1 -7.179 1.137 -0.454 0.00 0.00 -0.343 N ATOM 13 H LIG 1 -7.392 0.746 0.472 0.00 0.00 +0.146 HD BRANCH 12 22 ATOM 14 N LIG 1 -10.934 -1.039 0.076 0.00 0.00 -0.222 N ATOM 15 C LIG 1 -9.723 -0.430 0.268 0.00 0.00 +0.256 C ATOM 16 O LIG 1 -9.044 -0.383 1.278 0.00 0.00 -0.269 OA ATOM 17 C LIG 1 -9.374 0.234 -0.990 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -10.434 0.039 -1.860 0.00 0.00 +0.051 A ATOM 19 C LIG 1 -10.447 0.558 -3.137 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -9.326 1.288 -3.530 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -8.245 1.490 -2.641 0.00 0.00 +0.024 A ATOM 22 C LIG 1 -8.256 0.986 -1.329 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -11.444 -0.750 -1.160 0.00 0.00 +0.255 C ATOM 24 O LIG 1 -12.523 -1.053 -1.630 0.00 0.00 -0.270 OA BRANCH 14 31 ATOM 25 O LIG 1 -12.846 -2.448 5.021 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 -12.526 -2.241 3.854 0.00 0.00 +0.219 C ATOM 27 N LIG 1 -12.777 -1.031 3.254 0.00 0.00 -0.255 N ATOM 28 H LIG 1 -13.165 -0.318 3.857 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 -12.322 -0.594 2.029 0.00 0.00 +0.240 C ATOM 30 O LIG 1 -12.455 0.584 1.701 0.00 0.00 -0.273 OA ATOM 31 C LIG 1 -11.724 -1.673 1.121 0.00 0.00 +0.171 C ATOM 32 C LIG 1 -10.958 -2.696 1.955 0.00 0.00 +0.041 C ATOM 33 C LIG 1 -11.892 -3.306 2.989 0.00 0.00 +0.098 C ENDBRANCH 14 31 ENDBRANCH 12 22 ENDBRANCH 11 12 ENDBRANCH 2 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 34 C LIG 1 0.964 -1.661 -0.825 0.00 0.00 +0.003 C ATOM 35 C LIG 1 1.780 -2.207 0.357 0.00 0.00 +0.007 C ATOM 36 C LIG 1 2.954 -1.311 0.758 0.00 0.00 +0.027 C ATOM 37 C LIG 1 3.612 -0.588 -0.432 0.00 0.00 +0.107 C ATOM 38 C LIG 1 3.364 -1.346 -1.740 0.00 0.00 +0.027 C ATOM 39 C LIG 1 1.868 -1.435 -2.060 0.00 0.00 +0.007 C BRANCH 37 40 ATOM 40 N LIG 1 5.015 -0.296 -0.151 0.00 0.00 -0.267 N ATOM 41 N LIG 1 5.294 0.713 0.712 0.00 0.00 -0.171 NA ATOM 42 C LIG 1 6.634 0.747 0.780 0.00 0.00 +0.093 A ATOM 43 C LIG 1 7.178 -0.279 -0.055 0.00 0.00 +0.022 A ATOM 44 C LIG 1 8.520 -0.574 -0.262 0.00 0.00 +0.035 A ATOM 45 C LIG 1 9.380 0.284 0.467 0.00 0.00 +0.043 A ATOM 46 C LIG 1 8.873 1.334 1.337 0.00 0.00 +0.041 A ATOM 47 C LIG 1 7.478 1.589 1.514 0.00 0.00 +0.041 A ATOM 48 C LIG 1 6.123 -0.941 -0.621 0.00 0.00 +0.117 A BRANCH 45 49 ATOM 49 N LIG 1 10.783 0.138 0.359 0.00 0.00 -0.280 N ATOM 50 H LIG 1 11.372 0.799 0.870 0.00 0.00 +0.155 HD ATOM 51 C LIG 1 11.509 -0.721 -0.450 0.00 0.00 +0.267 C ATOM 52 O LIG 1 11.076 -1.552 -1.237 0.00 0.00 -0.268 OA BRANCH 51 53 ATOM 53 C LIG 1 12.993 -0.544 -0.299 0.00 0.00 +0.126 A ATOM 54 N LIG 1 13.396 0.305 0.689 0.00 0.00 -0.238 NA ATOM 55 C LIG 1 14.739 0.489 0.852 0.00 0.00 +0.144 A ATOM 56 C LIG 1 15.674 -0.152 0.033 0.00 0.00 +0.032 A ATOM 57 C LIG 1 15.230 -1.012 -0.972 0.00 0.00 +0.004 A ATOM 58 C LIG 1 13.866 -1.218 -1.142 0.00 0.00 +0.033 A BRANCH 55 59 ATOM 59 C LIG 1 15.241 1.423 1.948 0.00 0.00 +0.434 C ATOM 60 F LIG 1 16.182 0.831 2.741 0.00 0.00 -0.164 F ATOM 61 F LIG 1 14.267 1.861 2.794 0.00 0.00 -0.164 F ATOM 62 F LIG 1 15.838 2.543 1.447 0.00 0.00 -0.164 F ENDBRANCH 55 59 ENDBRANCH 51 53 ENDBRANCH 45 49 BRANCH 46 63 ATOM 63 C LIG 1 9.806 2.195 2.165 0.00 0.00 +0.373 C ATOM 64 F LIG 1 11.018 2.407 1.577 0.00 0.00 -0.204 F ATOM 65 F LIG 1 9.308 3.439 2.417 0.00 0.00 -0.204 F ENDBRANCH 46 63 ENDBRANCH 37 40 ENDBRANCH 1 34 TORSDOF 11